1-[2-(oxan-2-yloxy)ethyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 89543
• Molecular Formular: C16H27BN2O4
• Molecular Mass: 322.20758
• Monoisotopic Mass: 322.20638775
• SMILES: O1CCCCC1OCCn1cc(B2OC(C(O2)(C)C)(C)C)cn1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)CCOC1CCCCO1
• InChI: InChI=1S/C16H27BN2O4/c1-15(2)16(3,4)23-17(22-15)13-11-18-19(12-13)8-10-21-14-7-5-6-9-20-14/h11-12,14H,5-10H2,1-4H3
• InChIKey: YWRBLSYOLXMZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(oxan-2-yloxy)ethyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-[2-(oxan-2-yloxy)ethyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-{2-[(Tetrahydro-2H-pyran-2-yl)oxy]ethyl}-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-{2-[(Tetrahydro-2H-pyran-2-yl)oxy]ethyl}-1H-pyrazole-4-boronic acid, pinacol ester

Database IDs

• CAS Number: 956907-34-9
• PubChem SID: 162076420
• PubChem CID: 59341819

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7045696
• LogD (pH = 7.4): 2.7045996
• Log P: 2.7046
• Molar Refractivity: 93.6935 cm^3
• Polarizability: 34.300655 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon